(1-ethyl-4-nitro-2-oxo-3H-indol-3-yl) acetate

C12H12N2O5 — CID 150005496

IUPAC(1-ethyl-4-nitro-2-oxo-3H-indol-3-yl) acetate
SMILESCCN1C(=O)C(OC(C)=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5/c1-3-13-8-5-4-6-9(14(17)18)10(8)11(12(13)16)19-7(2)15/h4-6,11H,3H2,1-2H3
InChIKeyDCEOOHGNLHMGCC-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.57
Rot. Bonds3

About (1-ethyl-4-nitro-2-oxo-3H-indol-3-yl) acetate

(1-ethyl-4-nitro-2-oxo-3H-indol-3-yl) acetate (PubChem CID 150005496) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is (1-ethyl-4-nitro-2-oxo-3H-indol-3-yl) acetate.

Molecular Properties

Compound Name(1-ethyl-4-nitro-2-oxo-3H-indol-3-yl) acetate
PubChem CID150005496
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name(1-ethyl-4-nitro-2-oxo-3H-indol-3-yl) acetate
SMILESCCN1C(=O)C(OC(C)=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5/c1-3-13-8-5-4-6-9(14(17)18)10(8)11(12(13)16)19-7(2)15/h4-6,11H,3H2,1-2H3
InChIKeyDCEOOHGNLHMGCC-UHFFFAOYSA-N
XLogP1.57
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride
CID 131715564
(4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione
CID 98552878
ethyl 2-(1-ethyl-4-hydroxy-5-methyl-2-oxo-3,4-dihydroquinolin-3-yl)acetate
CID 91143750
[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 765591
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
ethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94076207
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
(4-nitro-2,3-dihydro-1H-indol-3-yl) butanoate
CID 150563231
diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939572
methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4280177
3-amino-1-(2-methyl-3-nitrophenyl)azetidin-2-one
CID 107810731
(4-nitro-2,3-dihydro-1H-indol-3-yl) 2-ethylbutanoate
CID 174531370

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-4-nitro-2-oxo-3H-indol-3-yl) acetate?
The IUPAC name of (1-ethyl-4-nitro-2-oxo-3H-indol-3-yl) acetate (CID 150005496) is (1-ethyl-4-nitro-2-oxo-3H-indol-3-yl) acetate.
What is the SMILES notation for (1-ethyl-4-nitro-2-oxo-3H-indol-3-yl) acetate?
The canonical SMILES for (1-ethyl-4-nitro-2-oxo-3H-indol-3-yl) acetate is CCN1C(=O)C(OC(C)=O)c2c1cccc2[N+](=O)[O-].
What is the InChIKey of (1-ethyl-4-nitro-2-oxo-3H-indol-3-yl) acetate?
The InChIKey is DCEOOHGNLHMGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-3-13-8-5-4-6-9(14(17)18)10(8)11(12(13)16)19-7(2)15/h4-6,11H,3H2,1-2H3.
What are the key properties of (1-ethyl-4-nitro-2-oxo-3H-indol-3-yl) acetate?
(1-ethyl-4-nitro-2-oxo-3H-indol-3-yl) acetate has a molecular weight of 264.24 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4-nitro-2-oxo-3H-indol-3-yl) acetate is sourced from PubChem (CID 150005496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).